methyl (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate

C14H15NO5 — CID 10333706

IUPACmethyl (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
SMILESCOC(=O)[C@@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2
InChIInChI=1S/C14H15NO5/c1-18-14(17)12-11-13(16)15(8-10(19-11)20-12)7-9-5-3-2-4-6-9/h2-6,10-12H,7-8H2,1H3/t10-,11+,12+/m0/s1
InChIKeyWYTLOBQYXILRKB-QJPTWQEYSA-N
MW277.28 g/mol
LogP0.31
Rot. Bonds3

About methyl (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate

methyl (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate (PubChem CID 10333706) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is methyl (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
PubChem CID10333706
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Namemethyl (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
SMILESCOC(=O)[C@@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2
InChIInChI=1S/C14H15NO5/c1-18-14(17)12-11-13(16)15(8-10(19-11)20-12)7-9-5-3-2-4-6-9/h2-6,10-12H,7-8H2,1H3/t10-,11+,12+/m0/s1
InChIKeyWYTLOBQYXILRKB-QJPTWQEYSA-N
XLogP0.31
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate with MolForge

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Related Compounds

(1R,5R,6R)-3-benzyl-6-(piperidine-1-carbonyl)-7,8-dioxa-3-azabicyclo[3.2.1]octan-4-one
CID 11359441
(1S,5S,6S)-3-benzyl-6-(piperidine-1-carbonyl)-7,8-dioxa-3-azabicyclo[3.2.1]octan-4-one
CID 45379941
(1S,5S,7R)-3-benzyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic Acid
CID 10708295
(1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
CID 23643104
(1R,5S,7R)-2-oxo-3-[(4-phenylphenyl)methyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
CID 25263498
(1R,5R,6R)-3-benzyl-N-[(1S)-2-hydroxy-1-methyl-ethyl]-4-oxo-7,8-dioxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 46229320
(1R,5R,6S)-3-benzyl-6-(piperidine-1-carbonyl)-7,8-dioxa-3-azabicyclo[3.2.1]octan-4-one
CID 46228982
Udonitrectag
CID 86287629
(1R,5S,7R)-3-benzyl-N-hydroxy-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
CID 25263502
(1R,5R,7R)-3-benzyl-N-methyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
CID 10016280
methyl (1R,5R,7R)-3-benzyl-2-sulfanylidene-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
CID 11403618
(1S,5R,6R)-N,3-dibenzyl-N-[(1S)-1-(hydroxymethyl)-3-methyl-butyl]-4-oxo-7,8-dioxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 46228981

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate?
The IUPAC name of methyl (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate (CID 10333706) is methyl (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate.
What is the SMILES notation for methyl (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate?
The canonical SMILES for methyl (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate is COC(=O)[C@@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2.
What is the InChIKey of methyl (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate?
The InChIKey is WYTLOBQYXILRKB-QJPTWQEYSA-N. The full InChI is InChI=1S/C14H15NO5/c1-18-14(17)12-11-13(16)15(8-10(19-11)20-12)7-9-5-3-2-4-6-9/h2-6,10-12H,7-8H2,1H3/t10-,11+,12+/m0/s1.
What are the key properties of methyl (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate?
methyl (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate has a molecular weight of 277.28 g/mol, XLogP of 0.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate is sourced from PubChem (CID 10333706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).